5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one

C19H21N3O4 — CID 164612099

IUPAC5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one
SMILESCc1ccc(C(C)C)c(OCc2cn(Cc3cc(=O)c(O)co3)nn2)c1
InChIInChI=1S/C19H21N3O4/c1-12(2)16-5-4-13(3)6-19(16)26-10-14-8-22(21-20-14)9-15-7-17(23)18(24)11-25-15/h4-8,11-12,24H,9-10H2,1-3H3
InChIKeyDHMJHUIYTVBLMW-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.00
Rot. Bonds6

About 5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one

5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one (PubChem CID 164612099) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one
PubChem CID164612099
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one
SMILESCc1ccc(C(C)C)c(OCc2cn(Cc3cc(=O)c(O)co3)nn2)c1
InChIInChI=1S/C19H21N3O4/c1-12(2)16-5-4-13(3)6-19(16)26-10-14-8-22(21-20-14)9-15-7-17(23)18(24)11-25-15/h4-8,11-12,24H,9-10H2,1-3H3
InChIKeyDHMJHUIYTVBLMW-UHFFFAOYSA-N
XLogP3.00
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one with MolForge

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Related Compounds

2-Ethyl-3-hydroxy-1-[3-[4-[(2-oxochromen-3-yl)oxymethyl]triazol-1-yl]propyl]pyridin-4-one
CID 141753538
Tyrosinase-IN-5
CID 163408785
7-[[1-[(5-Hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one
CID 164612668
5-Hydroxy-2-[[4-[(2-methyl-5-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one
CID 164619312
5-hydroxy-2-[[4-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]methyl]triazol-1-yl]methyl]pyran-4-one
CID 164619685
2-[[4-[(4-Acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one
CID 164620545
4-[[1-[(5-Hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde
CID 164622006
5-Hydroxy-2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one
CID 164618312
2-[[4-[(4-Acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one
CID 164620085
5-Hydroxy-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyran-4-one
CID 72545028
4-[[4-[(4-Methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one
CID 127036498
4-[[4-[(4-Methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one
CID 127037265

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one (CID 164612099) is 5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one is Cc1ccc(C(C)C)c(OCc2cn(Cc3cc(=O)c(O)co3)nn2)c1.
What is the InChIKey of 5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one?
The InChIKey is DHMJHUIYTVBLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12(2)16-5-4-13(3)6-19(16)26-10-14-8-22(21-20-14)9-15-7-17(23)18(24)11-25-15/h4-8,11-12,24H,9-10H2,1-3H3.
What are the key properties of 5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one?
5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one has a molecular weight of 355.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 164612099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).